2-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

• ChemBase编号: 501722
• 分子式: C19H23FN4O3
• 平均质量: 374.4093232
• 单一同位素质量: 374.17541884
• SMILES: c1(c(n2c(n1)c(ccc2)C)F)C(=O)N1CC2(C(=O)N(CCC2)CCO)CC1
• Canonical SMILES: OCCN1CCCC2(C1=O)CCN(C2)C(=O)c1nc2n(c1F)cccc2C
• InChI: InChI=1S/C19H23FN4O3/c1-13-4-2-8-24-15(20)14(21-16(13)24)17(26)23-9-6-19(12-23)5-3-7-22(10-11-25)18(19)27/h2,4,8,25H,3,5-7,9-12H2,1H3
• InChIKey: OKYQDUHSBWXUAK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• IUPAC传统名: 2-{3-fluoro-8-methylimidazo[1,2-a]pyridine-2-carbonyl}-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one
• 别名: 2-[(3-fluoro-8-methylimidazo[1,2-a]pyridin-2-yl)carbonyl]-7-(2-hydroxyethyl)-2,7-diazaspiro[4.5]decan-6-one

理论计算性质

JChem

• Acid pKa: 15.574232
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.24995399
• LogD (pH = 7.4): 0.250085
• Log P: 0.25008667
• 摩尔折射率: 98.5535 cm^3
• 极化性: 36.455116 Å^3
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: -0.24
• LOG S: -3.04
• 极化表面积: 78.15 Å^2
• 可自由旋转的化学键: 3